(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one

C30H30F2N4O4 — CID 138482025

IUPAC(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one
SMILESO=C1C2=C(O)C(O)C=CN2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)CC3
InChIInChI=1S/C30H30F2N4O4/c31-19-6-5-18-24(25(19)32)21-16-40-14-13-33(21)20-4-2-1-3-17(20)26(18)36-23-15-30(8-9-30)10-12-34(23)29(39)27-28(38)22(37)7-11-35(27)36/h1-7,11,21-23,26,37-38H,8-10,12-16H2/t21?,22?,23-,26-/m1/s1
InChIKeyHGTKBAKXBYUAEP-SHZLTDHESA-N
MW548.59 g/mol
LogP3.86
Rot. Bonds1

About (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one

(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one (PubChem CID 138482025) has the molecular formula C30H30F2N4O4 and a molecular weight of 548.59 g/mol. Its IUPAC name is (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one.

Molecular Properties

Compound Name(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one
PubChem CID138482025
Molecular FormulaC30H30F2N4O4
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one
SMILESO=C1C2=C(O)C(O)C=CN2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)CC3
InChIInChI=1S/C30H30F2N4O4/c31-19-6-5-18-24(25(19)32)21-16-40-14-13-33(21)20-4-2-1-3-17(20)26(18)36-23-15-30(8-9-30)10-12-34(23)29(39)27-28(38)22(37)7-11-35(27)36/h1-7,11,21-23,26,37-38H,8-10,12-16H2/t21?,22?,23-,26-/m1/s1
InChIKeyHGTKBAKXBYUAEP-SHZLTDHESA-N
XLogP3.86
TPSA79.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one?
The IUPAC name of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one (CID 138482025) is (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one.
What is the SMILES notation for (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one?
The canonical SMILES for (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one is O=C1C2=C(O)C(O)C=CN2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)CC3.
What is the InChIKey of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one?
The InChIKey is HGTKBAKXBYUAEP-SHZLTDHESA-N. The full InChI is InChI=1S/C30H30F2N4O4/c31-19-6-5-18-24(25(19)32)21-16-40-14-13-33(21)20-4-2-1-3-17(20)26(18)36-23-15-30(8-9-30)10-12-34(23)29(39)27-28(38)22(37)7-11-35(27)36/h1-7,11,21-23,26,37-38H,8-10,12-16H2/t21?,22?,23-,26-/m1/s1.
What are the key properties of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one?
(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one has a molecular weight of 548.59 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one is sourced from PubChem (CID 138482025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).